5-bromo-2-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 66705
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(nc(c(cn1)Br)C(=O)O)C
• Canonical SMILES: Cc1ncc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H5BrN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)
• InChIKey: MDERWSRHRJUWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methylpyrimidine-4-carboxylic acid
• Synonyms: 5-Bromo-2-methylpyrimidine-4-carboxylic acid; 2-Methyl-5-bromopyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 100707-39-9
• MDL Number: MFCD00466678
• PubChem SID: 162032441
• PubChem CID: 256210

CALCULATED PROPERTIES

• Acid pKa: 3.2214658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.001069
• LogD (pH = 7.4): -2.211048
• Log P: 1.2856845
• Molar Refractivity: 41.8537 cm^3
• Polarizability: 15.793178 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.295

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%